1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene

C21H16Cl2F6 — CID 87600963

IUPAC1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene
SMILESCC=Cc1cc(C(c2ccc(Cl)c(C=CC)c2)(C(F)(F)F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H16Cl2F6/c1-3-5-13-11-15(7-9-17(13)22)19(20(24,25)26,21(27,28)29)16-8-10-18(23)14(12-16)6-4-2/h3-12H,1-2H3
InChIKeyXGXGMFLRAHAFBA-UHFFFAOYSA-N
MW453.25 g/mol
LogP8.47
Rot. Bonds4

About 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene

1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene (PubChem CID 87600963) has the molecular formula C21H16Cl2F6 and a molecular weight of 453.25 g/mol. Its IUPAC name is 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene.

Molecular Properties

Compound Name1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene
PubChem CID87600963
Molecular FormulaC21H16Cl2F6
Molecular Weight453.25 g/mol
Exact Mass452.05
IUPAC Name1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene
SMILESCC=Cc1cc(C(c2ccc(Cl)c(C=CC)c2)(C(F)(F)F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H16Cl2F6/c1-3-5-13-11-15(7-9-17(13)22)19(20(24,25)26,21(27,28)29)16-8-10-18(23)14(12-16)6-4-2/h3-12H,1-2H3
InChIKeyXGXGMFLRAHAFBA-UHFFFAOYSA-N
XLogP8.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.25
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene?
The IUPAC name of 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene (CID 87600963) is 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene.
What is the SMILES notation for 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene?
The canonical SMILES for 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene is CC=Cc1cc(C(c2ccc(Cl)c(C=CC)c2)(C(F)(F)F)C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene?
The InChIKey is XGXGMFLRAHAFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F6/c1-3-5-13-11-15(7-9-17(13)22)19(20(24,25)26,21(27,28)29)16-8-10-18(23)14(12-16)6-4-2/h3-12H,1-2H3.
What are the key properties of 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene?
1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene has a molecular weight of 453.25 g/mol, XLogP of 8.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-1-enylbenzene is sourced from PubChem (CID 87600963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).